<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt">Dear Wien2k Users,<br><br>I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the file struct should be as below;<br><br><pre style="margin: 0em;">H LATTICE,NONEQUIV.ATOMS 2 166 R-3m
MODE OF CALC=RELA unit=bohr
6.856115 6.856115 49.573186 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 3 ISPLIT=15
-1: X=0.66666667 Y=0.33333333 Z=0.33333333
-1: X=0.33333333 Y=0.66666667 Z=0.66666667
Sm NPT= 781 R0=.000010000 RMT= 2.50000 Z: 62.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.22222222
MULT= 6 ISPLIT=15
-2: X=0.66666667 Y=0.33333333 Z=0.55555556
-2: X=0.33333333 Y=0.66666667 Z=0.88888889
-2: X=0.00000000 Y=0.00000000 Z=0.77777778
-2: X=0.66666667 Y=0.33333333 Z=0.11111111
-2: X=0.33333333 Y=0.66666667 Z=0.44444444
Sm NPT= 781 R0=.000010000 RMT= 2.50000 Z: 62.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS</pre><br>I make this structure, but when i initialized it, the new error in dstart is obsearved as<br>Error in DSTART<br> 'ROTDEF' - no symmetry operation found.<br> 'ROTDEF' - for jatom, index 1 2 <br> 'ROTDEF' - atomposition of jatom 0.0000000 0.0000000 0.0000000 <br> 'ROTDEF' - atomposition of index 0.6666667 0.3333333 0.3333333 <br><div>Please let me know, how can i solve it?<br></div></div></body></html>